# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 11:07:20 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: methyl 4-propanoyl-1~{H}-pyrrole-2-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)c1c[nH]c(c1)C(=O)OC
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 7MW  7MW  'methyl 4-propanoyl-1~{H}-pyrrole-2-carboxylate'  ligand  24  13  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7MW
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 7MW  C01  C  CH3   0  -0.661   5.0202   0.1302  -0.0049
 7MW  C02  C  CH2   0  -0.576   3.5963   0.6568  -0.0079
 7MW  C03  C  C     0   0.342   2.5372  -0.4189   0.0024
 7MW  O04  O  O     0  -0.418   2.8211  -1.6016   0.0096
 7MW  C05  C  CR5   0  -0.090   1.1380   0.0112   0.0037
 7MW  C06  C  CR15  0  -0.011   0.6534   1.3135  -0.0047
 7MW  N07  N  NR15  0  -0.624  -0.6827   1.2638  -0.0010
 7MW  C08  C  CR5   0   0.214  -1.1045  -0.0425   0.0098
 7MW  C09  C  CR15  0  -0.356   0.0110  -0.8422   0.0129
 7MW  C10  C  C     0   0.562  -2.5035  -0.4519   0.0156
 7MW  O11  O  O     0  -0.450  -2.8626  -1.6056   0.0229
 7MW  O12  O  O2    0  -0.468  -3.3255   0.5883   0.0113
 7MW  C13  C  CH3   0  -0.421  -4.7287   0.3240   0.0130
 7MW  H1   H  HCH3  0   0.228   5.2267  -0.4687   0.8816
 7MW  H2   H  HCH3  0   0.228   5.2239  -0.4865  -0.8797
 7MW  H3   H  HCH3  0   0.235   5.7236   0.9619  -0.0140
 7MW  H4   H  HCH2  0   0.266   3.4289   1.3083   0.8557
 7MW  H5   H  HCH2  0   0.266   3.4273   1.2946  -0.8815
 7MW  H6   H  HCR5  0   0.299   1.1727   2.2583  -0.0132
 7MW  H7   H  HNR5  0   0.426  -1.2842   2.0734  -0.0058
 7MW  H8   H  HCR5  0   0.268   0.0170  -1.9203   0.0207
 7MW  H9   H  HCH3  0   0.242  -5.0293  -0.2283  -0.8770
 7MW  H10  H  HCH3  0   0.242  -5.0275  -0.2311   0.9017
 7MW  H11  H  HCH3  0   0.256  -5.2132   1.2957   0.0150

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 7MW  C01  C02  single    1.518  0.020  1.518
 7MW  O04  C03  double    1.216  0.020  1.216
 7MW  C02  C03  single    1.510  0.020  1.510
 7MW  C03  C05  single    1.464  0.020  1.464
 7MW  C05  C09  aromatic  1.414  0.020  1.414
 7MW  C05  C06  aromatic  1.390  0.020  1.390
 7MW  C09  C08  aromatic  1.373  0.020  1.373
 7MW  C06  N07  aromatic  1.337  0.020  1.337
 7MW  C08  N07  aromatic  1.373  0.020  1.373
 7MW  C08  C10  single    1.458  0.020  1.458
 7MW  O11  C10  double    1.208  0.020  1.208
 7MW  C10  O12  single    1.326  0.020  1.326
 7MW  O12  C13  single    1.428  0.020  1.428
 7MW  C01  H1   single    0.970  0.020  1.090
 7MW  C01  H2   single    0.970  0.020  1.090
 7MW  C01  H3   single    0.970  0.020  1.090
 7MW  C02  H4   single    0.970  0.020  1.090
 7MW  C02  H5   single    0.970  0.020  1.090
 7MW  C06  H6   single    0.930  0.020  1.080
 7MW  N07  H7   single    0.860  0.020  1.020
 7MW  C09  H8   single    0.930  0.020  1.080
 7MW  C13  H9   single    0.970  0.020  1.090
 7MW  C13  H10  single    0.970  0.020  1.090
 7MW  C13  H11  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 7MW  H3   C01  H2   107.74  3.000
 7MW  H3   C01  H1   107.70  3.000
 7MW  H2   C01  H1   107.87  3.000
 7MW  H3   C01  C02  109.92  3.000
 7MW  H2   C01  C02  111.72  3.000
 7MW  H1   C01  C02  111.72  3.000
 7MW  H5   C02  H4   105.02  3.000
 7MW  H5   C02  C03  108.20  3.000
 7MW  H4   C02  C03  108.15  3.000
 7MW  H5   C02  C01  110.39  3.000
 7MW  H4   C02  C01  110.38  3.000
 7MW  C03  C02  C01  114.25  3.000
 7MW  C05  C03  O04  120.58  3.000
 7MW  C05  C03  C02  117.47  3.000
 7MW  O04  C03  C02  121.95  3.000
 7MW  C09  C05  C06  106.73  3.000
 7MW  C06  C05  C03  127.49  3.000
 7MW  C09  C05  C03  125.78  3.000
 7MW  H6   C06  N07  120.93  3.000
 7MW  H6   C06  C05  130.79  3.000
 7MW  N07  C06  C05  108.28  3.000
 7MW  H7   N07  C08  125.49  3.000
 7MW  H7   N07  C06  124.48  3.000
 7MW  C08  N07  C06  110.03  3.000
 7MW  C10  C08  C09  128.05  3.000
 7MW  C10  C08  N07  124.21  3.000
 7MW  C09  C08  N07  107.74  3.000
 7MW  H8   C09  C08  125.96  3.000
 7MW  H8   C09  C05  126.82  3.000
 7MW  C08  C09  C05  107.23  3.000
 7MW  O12  C10  O11  124.40  3.000
 7MW  O12  C10  C08  112.01  3.000
 7MW  O11  C10  C08  123.60  3.000
 7MW  C13  O12  C10  117.65  3.000
 7MW  H11  C13  H10  109.40  3.000
 7MW  H11  C13  H9   109.39  3.000
 7MW  H10  C13  H9   109.41  3.000
 7MW  H11  C13  O12  105.83  3.000
 7MW  H10  C13  O12  111.39  3.000
 7MW  H9   C13  O12  111.34  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 7MW  CONST_01  N07  C08  C09  C05     0.00   0.0  0
 7MW  CONST_02  C08  N07  C06  C05     0.00   0.0  0
 7MW  CONST_03  C08  C09  C05  C06     0.00   0.0  0
 7MW  CONST_04  C09  C08  N07  C06     0.00   0.0  0
 7MW  CONST_05  C09  C05  C06  N07     0.00   0.0  0
 7MW  CONST_06  C08  C09  C05  C03   180.00   0.0  0
 7MW  CONST_07  N07  C06  C05  C03   180.00   0.0  0
 7MW  CONST_08  C10  C08  C09  C05   180.00   0.0  0
 7MW  CONST_09  C10  C08  N07  C06   180.00   0.0  0
 7MW  CONST_10  H7   N07  C06  C05   180.00   0.0  0
 7MW  CONST_11  H8   C09  C05  C06   180.00   0.0  0
 7MW  CONST_12  H6   C06  N07  C08   180.00   0.0  0
 7MW  Var_01    C09  C05  C03  C02  -179.99  30.0  2
 7MW  Var_02    O11  C10  C08  N07   179.87  30.0  2
 7MW  Var_03    C05  C03  C02  C01   179.84  30.0  3
 7MW  Var_04    H1   C01  C02  C03   -60.57  30.0  3
 7MW  Var_05    H9   C13  O12  C10   -61.56  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 7MW  plan-1  C03  0.020
 7MW  plan-1  C05  0.020
 7MW  plan-1  C06  0.020
 7MW  plan-1  N07  0.020
 7MW  plan-1  C08  0.020
 7MW  plan-1  C09  0.020
 7MW  plan-1  C10  0.020
 7MW  plan-1  H6   0.020
 7MW  plan-1  H7   0.020
 7MW  plan-1  H8   0.020
 7MW  plan-2  C02  0.020
 7MW  plan-2  C03  0.020
 7MW  plan-2  O04  0.020
 7MW  plan-2  C05  0.020
 7MW  plan-3  C08  0.020
 7MW  plan-3  C10  0.020
 7MW  plan-3  O11  0.020
 7MW  plan-3  O12  0.020

